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

C18H26N6O2S — CID 164618283

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(C(C)NC(=O)N/C(N)=N/CCCc2sc(N)nc2C)cc1
InChIInChI=1S/C18H26N6O2S/c1-11(13-6-8-14(26-3)9-7-13)23-18(25)24-16(19)21-10-4-5-15-12(2)22-17(20)27-15/h6-9,11H,4-5,10H2,1-3H3,(H2,20,22)(H4,19,21,23,24,25)
InChIKeyHJLDSBZFVQXZLR-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.35
Rot. Bonds7

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea (PubChem CID 164618283) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea
PubChem CID164618283
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(C(C)NC(=O)N/C(N)=N/CCCc2sc(N)nc2C)cc1
InChIInChI=1S/C18H26N6O2S/c1-11(13-6-8-14(26-3)9-7-13)23-18(25)24-16(19)21-10-4-5-15-12(2)22-17(20)27-15/h6-9,11H,4-5,10H2,1-3H3,(H2,20,22)(H4,19,21,23,24,25)
InChIKeyHJLDSBZFVQXZLR-UHFFFAOYSA-N
XLogP2.35
TPSA127.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea (CID 164618283) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea is COc1ccc(C(C)NC(=O)N/C(N)=N/CCCc2sc(N)nc2C)cc1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea?
The InChIKey is HJLDSBZFVQXZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-11(13-6-8-14(26-3)9-7-13)23-18(25)24-16(19)21-10-4-5-15-12(2)22-17(20)27-15/h6-9,11H,4-5,10H2,1-3H3,(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-(4-methoxyphenyl)ethyl]urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-(4-methoxyphenyl)ethyl]urea has a molecular weight of 390.51 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 164618283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).