1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea

C12H16N4O2S3 — CID 7361004

IUPAC1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)[C@@H]1N(/N=C\c2cccs2)C(=S)SC1(C)C
InChIInChI=1S/C12H16N4O2S3/c1-12(2)9(16(18)10(17)13-3)15(11(19)21-12)14-7-8-5-4-6-20-8/h4-7,9,18H,1-3H3,(H,13,17)/b14-7-/t9-/m0/s1
InChIKeyBJUPOYYZMDEACS-VUPJLDGMSA-N
MW344.49 g/mol
LogP2.55
Rot. Bonds3

About 1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea

1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea (PubChem CID 7361004) has the molecular formula C12H16N4O2S3 and a molecular weight of 344.49 g/mol. Its IUPAC name is 1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea
PubChem CID7361004
Molecular FormulaC12H16N4O2S3
Molecular Weight344.49 g/mol
Exact Mass344.04
IUPAC Name1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)[C@@H]1N(/N=C\c2cccs2)C(=S)SC1(C)C
InChIInChI=1S/C12H16N4O2S3/c1-12(2)9(16(18)10(17)13-3)15(11(19)21-12)14-7-8-5-4-6-20-8/h4-7,9,18H,1-3H3,(H,13,17)/b14-7-/t9-/m0/s1
InChIKeyBJUPOYYZMDEACS-VUPJLDGMSA-N
XLogP2.55
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
CID 74813181
3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 7360947
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
3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 3989799
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-(3-chlorophenyl)-1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 40884250
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
3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 40884127
1-[(4R)-3-butyl-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-naphthalen-1-ylurea
CID 7361041
tert-butyl N-[(Z)-thiophen-2-ylmethylideneamino]carbamate
CID 5399730
2-(dimethylamino)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 15703243
N-[(E)-thiophen-2-ylmethylideneamino]carbamate
CID 23220005

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea (CID 7361004) is 1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea is CNC(=O)N(O)[C@@H]1N(/N=C\c2cccs2)C(=S)SC1(C)C.
What is the InChIKey of 1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
The InChIKey is BJUPOYYZMDEACS-VUPJLDGMSA-N. The full InChI is InChI=1S/C12H16N4O2S3/c1-12(2)9(16(18)10(17)13-3)15(11(19)21-12)14-7-8-5-4-6-20-8/h4-7,9,18H,1-3H3,(H,13,17)/b14-7-/t9-/m0/s1.
What are the key properties of 1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea has a molecular weight of 344.49 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 7361004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).