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

C14H26N6OS — CID 164612037

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-pentylurea
SMILESCCCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C14H26N6OS/c1-3-4-5-8-18-14(21)20-12(15)17-9-6-7-11-10(2)19-13(16)22-11/h3-9H2,1-2H3,(H2,16,19)(H4,15,17,18,20,21)
InChIKeyZRQMUCDHVVOENY-UHFFFAOYSA-N
MW326.47 g/mol
LogP1.77
Rot. Bonds8

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-pentylurea (PubChem CID 164612037) has the molecular formula C14H26N6OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-pentylurea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-pentylurea
PubChem CID164612037
Molecular FormulaC14H26N6OS
Molecular Weight326.47 g/mol
Exact Mass326.19
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-pentylurea
SMILESCCCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C14H26N6OS/c1-3-4-5-8-18-14(21)20-12(15)17-9-6-7-11-10(2)19-13(16)22-11/h3-9H2,1-2H3,(H2,16,19)(H4,15,17,18,20,21)
InChIKeyZRQMUCDHVVOENY-UHFFFAOYSA-N
XLogP1.77
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.77
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-pentylurea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-pentylurea (CID 164612037) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-pentylurea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-pentylurea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-pentylurea is CCCCCNC(=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-pentylurea?
The InChIKey is ZRQMUCDHVVOENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6OS/c1-3-4-5-8-18-14(21)20-12(15)17-9-6-7-11-10(2)19-13(16)22-11/h3-9H2,1-2H3,(H2,16,19)(H4,15,17,18,20,21).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-pentylurea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-pentylurea has a molecular weight of 326.47 g/mol, XLogP of 1.77, 8 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-pentylurea is sourced from PubChem (CID 164612037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).