1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea

C21H31ClN4S — CID 4319131

IUPAC1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea
SMILESCCCCCCCNC(=S)N(CCCn1ccnc1)Cc1ccccc1Cl
InChIInChI=1S/C21H31ClN4S/c1-2-3-4-5-8-12-24-21(27)26(15-9-14-25-16-13-23-18-25)17-19-10-6-7-11-20(19)22/h6-7,10-11,13,16,18H,2-5,8-9,12,14-15,17H2,1H3,(H,24,27)
InChIKeyNJBAITMSEUQPLC-UHFFFAOYSA-N
MW407.03 g/mol
LogP5.27
Rot. Bonds12

About 1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea

1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 4319131) has the molecular formula C21H31ClN4S and a molecular weight of 407.03 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea
PubChem CID4319131
Molecular FormulaC21H31ClN4S
Molecular Weight407.03 g/mol
Exact Mass406.20
IUPAC Name1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea
SMILESCCCCCCCNC(=S)N(CCCn1ccnc1)Cc1ccccc1Cl
InChIInChI=1S/C21H31ClN4S/c1-2-3-4-5-8-12-24-21(27)26(15-9-14-25-16-13-23-18-25)17-19-10-6-7-11-20(19)22/h6-7,10-11,13,16,18H,2-5,8-9,12,14-15,17H2,1H3,(H,24,27)
InChIKeyNJBAITMSEUQPLC-UHFFFAOYSA-N
XLogP5.27
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.03
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea
CID 4570004
3-(3-chloro-4-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4110485
3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 17382552
3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4083329
3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4123623
3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea
CID 4204238
3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5112135
1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea
CID 4688008
3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 4198896
1-(3-imidazol-1-ylpropyl)-2-methyl-3-nonylguanidine
CID 111386093
1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111882335
1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea (CID 4319131) is 1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea is CCCCCCCNC(=S)N(CCCn1ccnc1)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is NJBAITMSEUQPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4S/c1-2-3-4-5-8-12-24-21(27)26(15-9-14-25-16-13-23-18-25)17-19-10-6-7-11-20(19)22/h6-7,10-11,13,16,18H,2-5,8-9,12,14-15,17H2,1H3,(H,24,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea?
1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 407.03 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 4319131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).