1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea

C19H24N6OS3 — CID 3005200

IUPAC1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1csc(NC(=S)NC2CCCCC2)n1
InChIInChI=1S/C19H24N6OS3/c26-16(24-25-17(27)20-11-13-7-3-1-4-8-13)15-12-29-19(22-15)23-18(28)21-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,24,26)(H2,20,25,27)(H2,21,22,23,28)
InChIKeySLPDUWREUUGTTF-UHFFFAOYSA-N
MW448.64 g/mol
LogP3.07
Rot. Bonds5

About 1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea

1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea (PubChem CID 3005200) has the molecular formula C19H24N6OS3 and a molecular weight of 448.64 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea
PubChem CID3005200
Molecular FormulaC19H24N6OS3
Molecular Weight448.64 g/mol
Exact Mass448.12
IUPAC Name1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1csc(NC(=S)NC2CCCCC2)n1
InChIInChI=1S/C19H24N6OS3/c26-16(24-25-17(27)20-11-13-7-3-1-4-8-13)15-12-29-19(22-15)23-18(28)21-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,24,26)(H2,20,25,27)(H2,21,22,23,28)
InChIKeySLPDUWREUUGTTF-UHFFFAOYSA-N
XLogP3.07
TPSA90.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea (CID 3005200) is 1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea is O=C(NNC(=S)NCc1ccccc1)c1csc(NC(=S)NC2CCCCC2)n1.
What is the InChIKey of 1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea?
The InChIKey is SLPDUWREUUGTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS3/c26-16(24-25-17(27)20-11-13-7-3-1-4-8-13)15-12-29-19(22-15)23-18(28)21-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,24,26)(H2,20,25,27)(H2,21,22,23,28).
What are the key properties of 1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea?
1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea has a molecular weight of 448.64 g/mol, XLogP of 3.07, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(cyclohexylcarbamothioylamino)-1,3-thiazole-4-carbonyl]amino]thiourea is sourced from PubChem (CID 3005200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).