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

C19H28N6OS — CID 164617783

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylbutyl)urea
SMILESCCC(CNC(=O)N/C(N)=N/CCCc1sc(N)nc1C)c1ccccc1
InChIInChI=1S/C19H28N6OS/c1-3-14(15-8-5-4-6-9-15)12-23-19(26)25-17(20)22-11-7-10-16-13(2)24-18(21)27-16/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H2,21,24)(H4,20,22,23,25,26)
InChIKeyUGRVOYIHHOLSHQ-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.77
Rot. Bonds8

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylbutyl)urea (PubChem CID 164617783) 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-phenylbutyl)urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylbutyl)urea
PubChem CID164617783
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-phenylbutyl)urea
SMILESCCC(CNC(=O)N/C(N)=N/CCCc1sc(N)nc1C)c1ccccc1
InChIInChI=1S/C19H28N6OS/c1-3-14(15-8-5-4-6-9-15)12-23-19(26)25-17(20)22-11-7-10-16-13(2)24-18(21)27-16/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H2,21,24)(H4,20,22,23,25,26)
InChIKeyUGRVOYIHHOLSHQ-UHFFFAOYSA-N
XLogP2.77
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.77
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-phenylbutyl)urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylbutyl)urea (CID 164617783) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylbutyl)urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylbutyl)urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylbutyl)urea is CCC(CNC(=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-(2-phenylbutyl)urea?
The InChIKey is UGRVOYIHHOLSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c1-3-14(15-8-5-4-6-9-15)12-23-19(26)25-17(20)22-11-7-10-16-13(2)24-18(21)27-16/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H2,21,24)(H4,20,22,23,25,26).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylbutyl)urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-(2-phenylbutyl)urea has a molecular weight of 388.54 g/mol, XLogP of 2.77, 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-(2-phenylbutyl)urea is sourced from PubChem (CID 164617783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).