N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide

C18H25N5OS — CID 102194629

IUPACN-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide
SMILESCCCCCCNC(=S)Nc1ccccc1NC(=O)c1nccn1C
InChIInChI=1S/C18H25N5OS/c1-3-4-5-8-11-20-18(25)22-15-10-7-6-9-14(15)21-17(24)16-19-12-13-23(16)2/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,21,24)(H2,20,22,25)
InChIKeyZOCUGRVAKOGATG-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.54
Rot. Bonds8

About N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide

N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 102194629) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide
PubChem CID102194629
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC NameN-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide
SMILESCCCCCCNC(=S)Nc1ccccc1NC(=O)c1nccn1C
InChIInChI=1S/C18H25N5OS/c1-3-4-5-8-11-20-18(25)22-15-10-7-6-9-14(15)21-17(24)16-19-12-13-23(16)2/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,21,24)(H2,20,22,25)
InChIKeyZOCUGRVAKOGATG-UHFFFAOYSA-N
XLogP3.54
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-hexyl-1-methylimidazole-2-carboxamide
CID 162400455
1-(2-ethylphenyl)-3-nonylthiourea
CID 19651096
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-methyl-N-propylimidazole-2-carboxamide
CID 12006368
N-(7-aminoheptyl)-1-methylimidazole-2-carboxamide
CID 101260235
1-(3-chloro-2-methylphenyl)-3-dodecylthiourea
CID 19651379
1-(3-chloro-2-methylphenyl)-3-heptylthiourea
CID 19650849
1-butyl-3-[(1-methylimidazol-2-yl)methyl]thiourea
CID 116508535
1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea
CID 9187866
N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 11434095

Frequently Asked Questions

What is the IUPAC name of N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide (CID 102194629) is N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide is CCCCCCNC(=S)Nc1ccccc1NC(=O)c1nccn1C.
What is the InChIKey of N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is ZOCUGRVAKOGATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-3-4-5-8-11-20-18(25)22-15-10-7-6-9-14(15)21-17(24)16-19-12-13-23(16)2/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3,(H,21,24)(H2,20,22,25).
What are the key properties of N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide?
N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hexylcarbamothioylamino)phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 102194629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).