1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea

C15H26N6OS — CID 164628701

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC1CCCCC1
InChIInChI=1S/C15H26N6OS/c1-10-12(23-14(17)19-10)8-5-9-18-13(16)21-15(22)20-11-6-3-2-4-7-11/h11H,2-9H2,1H3,(H2,17,19)(H4,16,18,20,21,22)
InChIKeyHINPSJCWPJZPIN-UHFFFAOYSA-N
MW338.48 g/mol
LogP1.91
Rot. Bonds5

About 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea (PubChem CID 164628701) has the molecular formula C15H26N6OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea
PubChem CID164628701
Molecular FormulaC15H26N6OS
Molecular Weight338.48 g/mol
Exact Mass338.19
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC1CCCCC1
InChIInChI=1S/C15H26N6OS/c1-10-12(23-14(17)19-10)8-5-9-18-13(16)21-15(22)20-11-6-3-2-4-7-11/h11H,2-9H2,1H3,(H2,17,19)(H4,16,18,20,21,22)
InChIKeyHINPSJCWPJZPIN-UHFFFAOYSA-N
XLogP1.91
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea (CID 164628701) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NC1CCCCC1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea?
The InChIKey is HINPSJCWPJZPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6OS/c1-10-12(23-14(17)19-10)8-5-9-18-13(16)21-15(22)20-11-6-3-2-4-7-11/h11H,2-9H2,1H3,(H2,17,19)(H4,16,18,20,21,22).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea has a molecular weight of 338.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-cyclohexylurea is sourced from PubChem (CID 164628701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).