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

C20H30N6OS — CID 164614645

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(3-methyl-2-phenylbutyl)urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(c1ccccc1)C(C)C
InChIInChI=1S/C20H30N6OS/c1-13(2)16(15-8-5-4-6-9-15)12-24-20(27)26-18(21)23-11-7-10-17-14(3)25-19(22)28-17/h4-6,8-9,13,16H,7,10-12H2,1-3H3,(H2,22,25)(H4,21,23,24,26,27)
InChIKeyGFABJVBAIQBMNP-UHFFFAOYSA-N
MW402.57 g/mol
LogP3.02
Rot. Bonds8

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(3-methyl-2-phenylbutyl)urea (PubChem CID 164614645) 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-(3-methyl-2-phenylbutyl)urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(3-methyl-2-phenylbutyl)urea
PubChem CID164614645
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-(3-methyl-2-phenylbutyl)urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(c1ccccc1)C(C)C
InChIInChI=1S/C20H30N6OS/c1-13(2)16(15-8-5-4-6-9-15)12-24-20(27)26-18(21)23-11-7-10-17-14(3)25-19(22)28-17/h4-6,8-9,13,16H,7,10-12H2,1-3H3,(H2,22,25)(H4,21,23,24,26,27)
InChIKeyGFABJVBAIQBMNP-UHFFFAOYSA-N
XLogP3.02
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.02
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-(3-methyl-2-phenylbutyl)urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(3-methyl-2-phenylbutyl)urea (CID 164614645) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(3-methyl-2-phenylbutyl)urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(3-methyl-2-phenylbutyl)urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(3-methyl-2-phenylbutyl)urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(c1ccccc1)C(C)C.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(3-methyl-2-phenylbutyl)urea?
The InChIKey is GFABJVBAIQBMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS/c1-13(2)16(15-8-5-4-6-9-15)12-24-20(27)26-18(21)23-11-7-10-17-14(3)25-19(22)28-17/h4-6,8-9,13,16H,7,10-12H2,1-3H3,(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-(3-methyl-2-phenylbutyl)urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(3-methyl-2-phenylbutyl)urea has a molecular weight of 402.57 g/mol, XLogP of 3.02, 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-(3-methyl-2-phenylbutyl)urea is sourced from PubChem (CID 164614645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).