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

C20H30N6OS — CID 164624107

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(C)CCc1ccccc1
InChIInChI=1S/C20H30N6OS/c1-14(10-11-16-7-4-3-5-8-16)13-24-20(27)26-18(21)23-12-6-9-17-15(2)25-19(22)28-17/h3-5,7-8,14H,6,9-13H2,1-2H3,(H2,22,25)(H4,21,23,24,26,27)
InChIKeyIZCLJDQWYJTBAN-UHFFFAOYSA-N
MW402.57 g/mol
LogP2.85
Rot. Bonds9

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea (PubChem CID 164624107) has the molecular formula C20H30N6OS and a molecular weight of 402.57 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea
PubChem CID164624107
Molecular FormulaC20H30N6OS
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(C)CCc1ccccc1
InChIInChI=1S/C20H30N6OS/c1-14(10-11-16-7-4-3-5-8-16)13-24-20(27)26-18(21)23-12-6-9-17-15(2)25-19(22)28-17/h3-5,7-8,14H,6,9-13H2,1-2H3,(H2,22,25)(H4,21,23,24,26,27)
InChIKeyIZCLJDQWYJTBAN-UHFFFAOYSA-N
XLogP2.85
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.85
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-(2-methyl-4-phenylbutyl)urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea (CID 164624107) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(C)CCc1ccccc1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea?
The InChIKey is IZCLJDQWYJTBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS/c1-14(10-11-16-7-4-3-5-8-16)13-24-20(27)26-18(21)23-12-6-9-17-15(2)25-19(22)28-17/h3-5,7-8,14H,6,9-13H2,1-2H3,(H2,22,25)(H4,21,23,24,26,27).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-4-phenylbutyl)urea has a molecular weight of 402.57 g/mol, XLogP of 2.85, 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-(2-methyl-4-phenylbutyl)urea is sourced from PubChem (CID 164624107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).