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

C12H22N6OS — CID 164627189

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-propylurea
SMILESCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C12H22N6OS/c1-3-6-16-12(19)18-10(13)15-7-4-5-9-8(2)17-11(14)20-9/h3-7H2,1-2H3,(H2,14,17)(H4,13,15,16,18,19)
InChIKeyWPXMCQSKYJYGHB-UHFFFAOYSA-N
MW298.42 g/mol
LogP0.99
Rot. Bonds6

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-propylurea (PubChem CID 164627189) has the molecular formula C12H22N6OS and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-propylurea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-propylurea
PubChem CID164627189
Molecular FormulaC12H22N6OS
Molecular Weight298.42 g/mol
Exact Mass298.16
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-propylurea
SMILESCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C12H22N6OS/c1-3-6-16-12(19)18-10(13)15-7-4-5-9-8(2)17-11(14)20-9/h3-7H2,1-2H3,(H2,14,17)(H4,13,15,16,18,19)
InChIKeyWPXMCQSKYJYGHB-UHFFFAOYSA-N
XLogP0.99
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 50.99
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-propylurea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-propylurea (CID 164627189) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-propylurea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-propylurea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-propylurea is CCCNC(=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-propylurea?
The InChIKey is WPXMCQSKYJYGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6OS/c1-3-6-16-12(19)18-10(13)15-7-4-5-9-8(2)17-11(14)20-9/h3-7H2,1-2H3,(H2,14,17)(H4,13,15,16,18,19).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-propylurea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-propylurea has a molecular weight of 298.42 g/mol, XLogP of 0.99, 6 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-propylurea is sourced from PubChem (CID 164627189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).