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

C21H32N6OS — CID 164609017

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(C)CCCc1ccccc1
InChIInChI=1S/C21H32N6OS/c1-15(8-6-11-17-9-4-3-5-10-17)14-25-21(28)27-19(22)24-13-7-12-18-16(2)26-20(23)29-18/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H2,23,26)(H4,22,24,25,27,28)
InChIKeyTYUKINNXLNULMD-UHFFFAOYSA-N
MW416.60 g/mol
LogP3.24
Rot. Bonds10

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea (PubChem CID 164609017) has the molecular formula C21H32N6OS and a molecular weight of 416.60 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea
PubChem CID164609017
Molecular FormulaC21H32N6OS
Molecular Weight416.60 g/mol
Exact Mass416.24
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(C)CCCc1ccccc1
InChIInChI=1S/C21H32N6OS/c1-15(8-6-11-17-9-4-3-5-10-17)14-25-21(28)27-19(22)24-13-7-12-18-16(2)26-20(23)29-18/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H2,23,26)(H4,22,24,25,27,28)
InChIKeyTYUKINNXLNULMD-UHFFFAOYSA-N
XLogP3.24
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.24
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-5-phenylpentyl)urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea (CID 164609017) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(C)CCCc1ccccc1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea?
The InChIKey is TYUKINNXLNULMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6OS/c1-15(8-6-11-17-9-4-3-5-10-17)14-25-21(28)27-19(22)24-13-7-12-18-16(2)26-20(23)29-18/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H2,23,26)(H4,22,24,25,27,28).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-5-phenylpentyl)urea has a molecular weight of 416.60 g/mol, XLogP of 3.24, 10 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-5-phenylpentyl)urea is sourced from PubChem (CID 164609017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).