3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea

C15H22N4O2S3 — CID 7360947

IUPAC3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCCCCNC(=O)N(O)[C@H]1N(/N=C\c2cccs2)C(=S)SC1(C)C
InChIInChI=1S/C15H22N4O2S3/c1-4-5-8-16-13(20)19(21)12-15(2,3)24-14(22)18(12)17-10-11-7-6-9-23-11/h6-7,9-10,12,21H,4-5,8H2,1-3H3,(H,16,20)/b17-10-/t12-/m1/s1
InChIKeyWAWJRBSCPZJQOD-HJPCULJESA-N
MW386.57 g/mol
LogP3.72
Rot. Bonds6

About 3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea

3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea (PubChem CID 7360947) has the molecular formula C15H22N4O2S3 and a molecular weight of 386.57 g/mol. Its IUPAC name is 3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea.

Molecular Properties

Compound Name3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea
PubChem CID7360947
Molecular FormulaC15H22N4O2S3
Molecular Weight386.57 g/mol
Exact Mass386.09
IUPAC Name3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCCCCNC(=O)N(O)[C@H]1N(/N=C\c2cccs2)C(=S)SC1(C)C
InChIInChI=1S/C15H22N4O2S3/c1-4-5-8-16-13(20)19(21)12-15(2,3)24-14(22)18(12)17-10-11-7-6-9-23-11/h6-7,9-10,12,21H,4-5,8H2,1-3H3,(H,16,20)/b17-10-/t12-/m1/s1
InChIKeyWAWJRBSCPZJQOD-HJPCULJESA-N
XLogP3.72
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea
CID 7361004
3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 3989799
3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 3728440
1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
CID 74813181
3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 3845624
1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
CID 40831051
1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea
CID 40884139
3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
CID 40884199
1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
CID 40831024
N-octyl-4-(thiophen-2-ylmethylideneamino)benzamide
CID 611917
N-(thiophen-2-ylmethylideneamino)octadecanamide
CID 75087356
N-[(E)-thiophen-2-ylmethylideneamino]octanamide
CID 6894116

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The IUPAC name of 3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea (CID 7360947) is 3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea.
What is the SMILES notation for 3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The canonical SMILES for 3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea is CCCCNC(=O)N(O)[C@H]1N(/N=C\c2cccs2)C(=S)SC1(C)C.
What is the InChIKey of 3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The InChIKey is WAWJRBSCPZJQOD-HJPCULJESA-N. The full InChI is InChI=1S/C15H22N4O2S3/c1-4-5-8-16-13(20)19(21)12-15(2,3)24-14(22)18(12)17-10-11-7-6-9-23-11/h6-7,9-10,12,21H,4-5,8H2,1-3H3,(H,16,20)/b17-10-/t12-/m1/s1.
What are the key properties of 3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea?
3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea has a molecular weight of 386.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea is sourced from PubChem (CID 7360947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).