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

C18H26N6S2 — CID 164608941

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=S)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C18H26N6S2/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-/m1/s1
InChIKeyVCBVQPPOGCHJKE-GFCCVEGCSA-N
MW390.58 g/mol
LogP2.55
Rot. Bonds7

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea (PubChem CID 164608941) has the molecular formula C18H26N6S2 and a molecular weight of 390.58 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea
PubChem CID164608941
Molecular FormulaC18H26N6S2
Molecular Weight390.58 g/mol
Exact Mass390.17
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=S)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C18H26N6S2/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-/m1/s1
InChIKeyVCBVQPPOGCHJKE-GFCCVEGCSA-N
XLogP2.55
TPSA101.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 52.55
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'}, {'alert_name': 'Thiocarbonyl_group', '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-[(2S)-2-phenylpropyl]thiourea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea (CID 164608941) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea is Cc1nc(N)sc1CCC/N=C(\N)NC(=S)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-[(2S)-2-phenylpropyl]thiourea?
The InChIKey is VCBVQPPOGCHJKE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H26N6S2/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-/m1/s1.
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[(2S)-2-phenylpropyl]thiourea has a molecular weight of 390.58 g/mol, XLogP of 2.55, 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-[(2S)-2-phenylpropyl]thiourea is sourced from PubChem (CID 164608941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).