1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea

C16H23N5O2S2 — CID 4271986

IUPAC1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)C1N(N=Cc2ccc(N(C)C)cc2)C(=S)SC1(C)C
InChIInChI=1S/C16H23N5O2S2/c1-16(2)13(21(23)14(22)17-3)20(15(24)25-16)18-10-11-6-8-12(9-7-11)19(4)5/h6-10,13,23H,1-5H3,(H,17,22)
InChIKeyNTWIGNCOACPQAH-UHFFFAOYSA-N
MW381.53 g/mol
LogP2.56
Rot. Bonds4

About 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea

1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea (PubChem CID 4271986) has the molecular formula C16H23N5O2S2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea
PubChem CID4271986
Molecular FormulaC16H23N5O2S2
Molecular Weight381.53 g/mol
Exact Mass381.13
IUPAC Name1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea
SMILESCNC(=O)N(O)C1N(N=Cc2ccc(N(C)C)cc2)C(=S)SC1(C)C
InChIInChI=1S/C16H23N5O2S2/c1-16(2)13(21(23)14(22)17-3)20(15(24)25-16)18-10-11-6-8-12(9-7-11)19(4)5/h6-10,13,23H,1-5H3,(H,17,22)
InChIKeyNTWIGNCOACPQAH-UHFFFAOYSA-N
XLogP2.56
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea (CID 4271986) is 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea is CNC(=O)N(O)C1N(N=Cc2ccc(N(C)C)cc2)C(=S)SC1(C)C.
What is the InChIKey of 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
The InChIKey is NTWIGNCOACPQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S2/c1-16(2)13(21(23)14(22)17-3)20(15(24)25-16)18-10-11-6-8-12(9-7-11)19(4)5/h6-10,13,23H,1-5H3,(H,17,22).
What are the key properties of 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea?
1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea has a molecular weight of 381.53 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 4271986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).