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

C15H28N6OS — CID 164614549

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea
SMILESCCCCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C15H28N6OS/c1-3-4-5-6-9-19-15(22)21-13(16)18-10-7-8-12-11(2)20-14(17)23-12/h3-10H2,1-2H3,(H2,17,20)(H4,16,18,19,21,22)
InChIKeyCKIPXVNSJRXNTQ-UHFFFAOYSA-N
MW340.50 g/mol
LogP2.16
Rot. Bonds9

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea (PubChem CID 164614549) has the molecular formula C15H28N6OS and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea
PubChem CID164614549
Molecular FormulaC15H28N6OS
Molecular Weight340.50 g/mol
Exact Mass340.20
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea
SMILESCCCCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C15H28N6OS/c1-3-4-5-6-9-19-15(22)21-13(16)18-10-7-8-12-11(2)20-14(17)23-12/h3-10H2,1-2H3,(H2,17,20)(H4,16,18,19,21,22)
InChIKeyCKIPXVNSJRXNTQ-UHFFFAOYSA-N
XLogP2.16
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.16
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-hexylurea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea (CID 164614549) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea is CCCCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea?
The InChIKey is CKIPXVNSJRXNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6OS/c1-3-4-5-6-9-19-15(22)21-13(16)18-10-7-8-12-11(2)20-14(17)23-12/h3-10H2,1-2H3,(H2,17,20)(H4,16,18,19,21,22).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-hexylurea has a molecular weight of 340.50 g/mol, XLogP of 2.16, 9 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-hexylurea is sourced from PubChem (CID 164614549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).