N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide

C19H28ClN3O3S — CID 3265866

IUPACN-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H28ClN3O3S/c1-2-3-4-5-6-7-8-9-10-11-18(24)22-19(27)21-17-14-15(23(25)26)12-13-16(17)20/h12-14H,2-11H2,1H3,(H2,21,22,24,27)
InChIKeyCKZLFTBGEWEPAP-UHFFFAOYSA-N
MW413.97 g/mol
LogP5.98
Rot. Bonds12

About N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide

N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide (PubChem CID 3265866) has the molecular formula C19H28ClN3O3S and a molecular weight of 413.97 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
PubChem CID3265866
Molecular FormulaC19H28ClN3O3S
Molecular Weight413.97 g/mol
Exact Mass413.15
IUPAC NameN-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H28ClN3O3S/c1-2-3-4-5-6-7-8-9-10-11-18(24)22-19(27)21-17-14-15(23(25)26)12-13-16(17)20/h12-14H,2-11H2,1H3,(H2,21,22,24,27)
InChIKeyCKZLFTBGEWEPAP-UHFFFAOYSA-N
XLogP5.98
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
CID 54788937
N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide
CID 151836057
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
N-(2-chloro-5-nitrophenyl)-4-hydroxybutanamide
CID 79200872
N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]nonanamide
CID 3093600
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
2-(heptanoylamino)-4-nitrobenzoic acid
CID 63110783
4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide
CID 3247617

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide (CID 3265866) is N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide is CCCCCCCCCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide?
The InChIKey is CKZLFTBGEWEPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3S/c1-2-3-4-5-6-7-8-9-10-11-18(24)22-19(27)21-17-14-15(23(25)26)12-13-16(17)20/h12-14H,2-11H2,1H3,(H2,21,22,24,27).
What are the key properties of N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide?
N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide has a molecular weight of 413.97 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide is sourced from PubChem (CID 3265866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).