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

C18H26N6OS — CID 164620678

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea
SMILESCCC(NC(=O)N/C(N)=N/CCCc1sc(N)nc1C)c1ccccc1
InChIInChI=1S/C18H26N6OS/c1-3-14(13-8-5-4-6-9-13)23-18(25)24-16(19)21-11-7-10-15-12(2)22-17(20)26-15/h4-6,8-9,14H,3,7,10-11H2,1-2H3,(H2,20,22)(H4,19,21,23,24,25)
InChIKeyVKIMBPNGXDKNLX-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.73
Rot. Bonds7

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea (PubChem CID 164620678) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea
PubChem CID164620678
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea
SMILESCCC(NC(=O)N/C(N)=N/CCCc1sc(N)nc1C)c1ccccc1
InChIInChI=1S/C18H26N6OS/c1-3-14(13-8-5-4-6-9-13)23-18(25)24-16(19)21-11-7-10-15-12(2)22-17(20)26-15/h4-6,8-9,14H,3,7,10-11H2,1-2H3,(H2,20,22)(H4,19,21,23,24,25)
InChIKeyVKIMBPNGXDKNLX-UHFFFAOYSA-N
XLogP2.73
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.73
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-(1-phenylpropyl)urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea (CID 164620678) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea is CCC(NC(=O)N/C(N)=N/CCCc1sc(N)nc1C)c1ccccc1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea?
The InChIKey is VKIMBPNGXDKNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-3-14(13-8-5-4-6-9-13)23-18(25)24-16(19)21-11-7-10-15-12(2)22-17(20)26-15/h4-6,8-9,14H,3,7,10-11H2,1-2H3,(H2,20,22)(H4,19,21,23,24,25).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(1-phenylpropyl)urea has a molecular weight of 374.51 g/mol, XLogP of 2.73, 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-(1-phenylpropyl)urea is sourced from PubChem (CID 164620678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).