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

C17H24N6OS — CID 164618690

IUPAC1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea
SMILESCCCCCCNC(=O)N/C(N)=N/c1cccc(-c2csc(N)n2)c1
InChIInChI=1S/C17H24N6OS/c1-2-3-4-5-9-20-17(24)23-15(18)21-13-8-6-7-12(10-13)14-11-25-16(19)22-14/h6-8,10-11H,2-5,9H2,1H3,(H2,19,22)(H4,18,20,21,23,24)
InChIKeyLMIAIPKXPWLPGV-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.22
Rot. Bonds7

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

1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea (PubChem CID 164618690) has the molecular formula C17H24N6OS and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea
PubChem CID164618690
Molecular FormulaC17H24N6OS
Molecular Weight360.49 g/mol
Exact Mass360.17
IUPAC Name1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea
SMILESCCCCCCNC(=O)N/C(N)=N/c1cccc(-c2csc(N)n2)c1
InChIInChI=1S/C17H24N6OS/c1-2-3-4-5-9-20-17(24)23-15(18)21-13-8-6-7-12(10-13)14-11-25-16(19)22-14/h6-8,10-11H,2-5,9H2,1H3,(H2,19,22)(H4,18,20,21,23,24)
InChIKeyLMIAIPKXPWLPGV-UHFFFAOYSA-N
XLogP3.22
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.22
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-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea?
The IUPAC name of 1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea (CID 164618690) is 1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea.
What is the SMILES notation for 1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea?
The canonical SMILES for 1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea is CCCCCCNC(=O)N/C(N)=N/c1cccc(-c2csc(N)n2)c1.
What is the InChIKey of 1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea?
The InChIKey is LMIAIPKXPWLPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6OS/c1-2-3-4-5-9-20-17(24)23-15(18)21-13-8-6-7-12(10-13)14-11-25-16(19)22-14/h6-8,10-11H,2-5,9H2,1H3,(H2,19,22)(H4,18,20,21,23,24).
What are the key properties of 1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea?
1-[N'-[3-(2-amino-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea has a molecular weight of 360.49 g/mol, XLogP of 3.22, 7 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-1,3-thiazol-4-yl)phenyl]carbamimidoyl]-3-hexylurea is sourced from PubChem (CID 164618690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).