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

C22H26N6S2 — CID 164610289

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N6S2/c1-15-18(30-21(24)26-15)13-8-14-25-20(23)28-22(29)27-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,19H,8,13-14H2,1H3,(H2,24,26)(H4,23,25,27,28,29)
InChIKeyNDBPANBCCKECLK-UHFFFAOYSA-N
MW438.63 g/mol
LogP3.53
Rot. Bonds7

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

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea (PubChem CID 164610289) has the molecular formula C22H26N6S2 and a molecular weight of 438.63 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea
PubChem CID164610289
Molecular FormulaC22H26N6S2
Molecular Weight438.63 g/mol
Exact Mass438.17
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N6S2/c1-15-18(30-21(24)26-15)13-8-14-25-20(23)28-22(29)27-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,19H,8,13-14H2,1H3,(H2,24,26)(H4,23,25,27,28,29)
InChIKeyNDBPANBCCKECLK-UHFFFAOYSA-N
XLogP3.53
TPSA101.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 53.53
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'}

Analyze 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea with MolForge

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Related Compounds

2-Amino-4-phenyl-5-methylthiazole
CID 96129
4-Phenyl-N-(2-phenylethyl)-2-thiazolamine
CID 54339
2-Amino-4,5-diphenylthiazole
CID 73222
N-cyclohexyl-4-phenyl-1,3-thiazol-2-amine
CID 2447522
2-Thiazolamine, 5-ethyl-4-phenyl-
CID 147560
4-Methyl-5-phenyl-thiazol-2-ylamine
CID 244067
4,5-Di-p-tolyl-thiazol-2-ylamine
CID 2382939
4-Phenyl-5-tetradecyl-2-thiazolamine
CID 73234
Thiourea, N-(4-ethyl-2-thiazolyl)-N'-(2-phenylethyl)-
CID 3001106
Thiourea, N-(2-phenylethyl)-N'-(4-propyl-2-thiazolyl)-
CID 3001107
4-methyl-N,5-diphenyl-1,3-thiazol-2-amine
CID 2336973
N-methyl-4-phenylthiazol-2-amine
CID 824443

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea (CID 164610289) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea is Cc1nc(N)sc1CCC/N=C(\N)NC(=S)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea?
The InChIKey is NDBPANBCCKECLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6S2/c1-15-18(30-21(24)26-15)13-8-14-25-20(23)28-22(29)27-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,19H,8,13-14H2,1H3,(H2,24,26)(H4,23,25,27,28,29).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-benzhydrylthiourea has a molecular weight of 438.63 g/mol, XLogP of 3.53, 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-benzhydrylthiourea is sourced from PubChem (CID 164610289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).