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

C19H28N6OS — CID 164614841

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(c1ccccc1)C(C)C
InChIInChI=1S/C19H28N6OS/c1-12(2)16(14-8-5-4-6-9-14)24-19(26)25-17(20)22-11-7-10-15-13(3)23-18(21)27-15/h4-6,8-9,12,16H,7,10-11H2,1-3H3,(H2,21,23)(H4,20,22,24,25,26)
InChIKeyVKBYQHKJRAFWOK-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.98
Rot. Bonds7

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea (PubChem CID 164614841) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea
PubChem CID164614841
Molecular FormulaC19H28N6OS
Molecular Weight388.54 g/mol
Exact Mass388.20
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(c1ccccc1)C(C)C
InChIInChI=1S/C19H28N6OS/c1-12(2)16(14-8-5-4-6-9-14)24-19(26)25-17(20)22-11-7-10-15-13(3)23-18(21)27-15/h4-6,8-9,12,16H,7,10-11H2,1-3H3,(H2,21,23)(H4,20,22,24,25,26)
InChIKeyVKBYQHKJRAFWOK-UHFFFAOYSA-N
XLogP2.98
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.98
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-1-phenylpropyl)urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea (CID 164614841) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(c1ccccc1)C(C)C.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea?
The InChIKey is VKBYQHKJRAFWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-12(2)16(14-8-5-4-6-9-14)24-19(26)25-17(20)22-11-7-10-15-13(3)23-18(21)27-15/h4-6,8-9,12,16H,7,10-11H2,1-3H3,(H2,21,23)(H4,20,22,24,25,26).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-methyl-1-phenylpropyl)urea has a molecular weight of 388.54 g/mol, XLogP of 2.98, 7 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-1-phenylpropyl)urea is sourced from PubChem (CID 164614841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).