1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea

C19H18N6OS3 — CID 24938319

IUPAC1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESCc1nc(NC(=S)Nc2ccccc2)sc1C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C19H18N6OS3/c1-12-15(16(26)24-25-18(28)22-14-10-6-3-7-11-14)29-19(20-12)23-17(27)21-13-8-4-2-5-9-13/h2-11H,1H3,(H,24,26)(H2,22,25,28)(H2,20,21,23,27)
InChIKeyLUMGVLZGAGOPJZ-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.89
Rot. Bonds4

About 1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea

1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea (PubChem CID 24938319) has the molecular formula C19H18N6OS3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea
PubChem CID24938319
Molecular FormulaC19H18N6OS3
Molecular Weight442.60 g/mol
Exact Mass442.07
IUPAC Name1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea
SMILESCc1nc(NC(=S)Nc2ccccc2)sc1C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C19H18N6OS3/c1-12-15(16(26)24-25-18(28)22-14-10-6-3-7-11-14)29-19(20-12)23-17(27)21-13-8-4-2-5-9-13/h2-11H,1H3,(H,24,26)(H2,22,25,28)(H2,20,21,23,27)
InChIKeyLUMGVLZGAGOPJZ-UHFFFAOYSA-N
XLogP3.89
TPSA90.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea
CID 71518917
1-[(4-methylthiadiazole-5-carbonyl)amino]-3-phenylthiourea
CID 57396205
2-(dimethylcarbamoylamino)-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 110443786
N-(4-chlorophenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897056
4-methyl-2-[[4-(methylamino)benzoyl]amino]-N-phenyl-1,3-thiazole-5-carboxamide
CID 144822340
1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-phenylthiourea
CID 842923
4-methyl-2-(phenylcarbamoylamino)-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 16897031
2-[3-(dimethylamino)propanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 110442436
2-(benzoylcarbamothioylamino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 843956
N-[5-(benzenesulfonamidocarbamoyl)-4-methyl-1,3-thiazol-2-yl]acetamide
CID 24939194
4-methyl-N-phenyl-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 46512544
2-amino-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 735558

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea (CID 24938319) is 1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea is Cc1nc(NC(=S)Nc2ccccc2)sc1C(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea?
The InChIKey is LUMGVLZGAGOPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS3/c1-12-15(16(26)24-25-18(28)22-14-10-6-3-7-11-14)29-19(20-12)23-17(27)21-13-8-4-2-5-9-13/h2-11H,1H3,(H,24,26)(H2,22,25,28)(H2,20,21,23,27).
What are the key properties of 1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea?
1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea has a molecular weight of 442.60 g/mol, XLogP of 3.89, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea is sourced from PubChem (CID 24938319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).