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

C18H26N6OS — CID 164610648

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C18H26N6OS/c1-12(14-7-4-3-5-8-14)11-22-18(25)24-16(19)21-10-6-9-15-13(2)23-17(20)26-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,23)(H4,19,21,22,24,25)/t12-/m0/s1
InChIKeyIQHAIFKWYGPTRN-LBPRGKRZSA-N
MW374.51 g/mol
LogP2.38
Rot. Bonds7

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]urea (PubChem CID 164610648) 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-[(2R)-2-phenylpropyl]urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]urea
PubChem CID164610648
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-[(2R)-2-phenylpropyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C18H26N6OS/c1-12(14-7-4-3-5-8-14)11-22-18(25)24-16(19)21-10-6-9-15-13(2)23-17(20)26-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,23)(H4,19,21,22,24,25)/t12-/m0/s1
InChIKeyIQHAIFKWYGPTRN-LBPRGKRZSA-N
XLogP2.38
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 ≤ 52.38
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-[(2R)-2-phenylpropyl]urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]urea (CID 164610648) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NC[C@H](C)c1ccccc1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]urea?
The InChIKey is IQHAIFKWYGPTRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-12(14-7-4-3-5-8-14)11-22-18(25)24-16(19)21-10-6-9-15-13(2)23-17(20)26-15/h3-5,7-8,12H,6,9-11H2,1-2H3,(H2,20,23)(H4,19,21,22,24,25)/t12-/m0/s1.
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2R)-2-phenylpropyl]urea has a molecular weight of 374.51 g/mol, XLogP of 2.38, 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-[(2R)-2-phenylpropyl]urea is sourced from PubChem (CID 164610648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).