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

C16H22N6OS — CID 164611342

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCc1ccccc1
InChIInChI=1S/C16H22N6OS/c1-11-13(24-15(18)21-11)8-5-9-19-14(17)22-16(23)20-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H2,18,21)(H4,17,19,20,22,23)
InChIKeyVFGWQQNKIVMZLG-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.78
Rot. Bonds6

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea (PubChem CID 164611342) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea
PubChem CID164611342
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCc1ccccc1
InChIInChI=1S/C16H22N6OS/c1-11-13(24-15(18)21-11)8-5-9-19-14(17)22-16(23)20-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H2,18,21)(H4,17,19,20,22,23)
InChIKeyVFGWQQNKIVMZLG-UHFFFAOYSA-N
XLogP1.78
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.78
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-benzylurea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea (CID 164611342) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NCc1ccccc1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea?
The InChIKey is VFGWQQNKIVMZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-11-13(24-15(18)21-11)8-5-9-19-14(17)22-16(23)20-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H2,18,21)(H4,17,19,20,22,23).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzylurea has a molecular weight of 346.46 g/mol, XLogP of 1.78, 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-benzylurea is sourced from PubChem (CID 164611342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).