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

C17H24N6OS — CID 164609729

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C17H24N6OS/c1-11(13-7-4-3-5-8-13)22-17(24)23-15(18)20-10-6-9-14-12(2)21-16(19)25-14/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,19,21)(H4,18,20,22,23,24)/t11-/m1/s1
InChIKeyQTIAXUAWMLBIGP-LLVKDONJSA-N
MW360.49 g/mol
LogP2.34
Rot. Bonds6

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 164609729) has the molecular formula C17H24N6OS and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID164609729
Molecular FormulaC17H24N6OS
Molecular Weight360.49 g/mol
Exact Mass360.17
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C17H24N6OS/c1-11(13-7-4-3-5-8-13)22-17(24)23-15(18)20-10-6-9-14-12(2)21-16(19)25-14/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,19,21)(H4,18,20,22,23,24)/t11-/m1/s1
InChIKeyQTIAXUAWMLBIGP-LLVKDONJSA-N
XLogP2.34
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.34
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-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea (CID 164609729) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is QTIAXUAWMLBIGP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24N6OS/c1-11(13-7-4-3-5-8-13)22-17(24)23-15(18)20-10-6-9-14-12(2)21-16(19)25-14/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,19,21)(H4,18,20,22,23,24)/t11-/m1/s1.
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 360.49 g/mol, XLogP of 2.34, 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-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 164609729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).