N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide

C19H22ClN3O2S — CID 15954864

IUPACN-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
SMILESCCC(C)Oc1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl
InChIInChI=1S/C19H22ClN3O2S/c1-4-12(2)25-18-10-9-16(11-17(18)20)23-19(26)22-15-7-5-14(6-8-15)21-13(3)24/h5-12H,4H2,1-3H3,(H,21,24)(H2,22,23,26)
InChIKeyKXRPODARNOZDIC-UHFFFAOYSA-N
MW391.92 g/mol
LogP5.28
Rot. Bonds6

About N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide

N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide (PubChem CID 15954864) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
PubChem CID15954864
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC NameN-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
SMILESCCC(C)Oc1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl
InChIInChI=1S/C19H22ClN3O2S/c1-4-12(2)25-18-10-9-16(11-17(18)20)23-19(26)22-15-7-5-14(6-8-15)21-13(3)24/h5-12H,4H2,1-3H3,(H,21,24)(H2,22,23,26)
InChIKeyKXRPODARNOZDIC-UHFFFAOYSA-N
XLogP5.28
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea
CID 17298126
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
4-butan-2-yloxy-N-(3-chloro-4-methoxyphenyl)benzamide
CID 17141302
1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
CID 2621244
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
(2S)-2-amino-N-(3-chloro-4-propan-2-yloxyphenyl)butanamide
CID 79024527
N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17161719
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea
CID 126015956

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide (CID 15954864) is N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide is CCC(C)Oc1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl.
What is the InChIKey of N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide?
The InChIKey is KXRPODARNOZDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-4-12(2)25-18-10-9-16(11-17(18)20)23-19(26)22-15-7-5-14(6-8-15)21-13(3)24/h5-12H,4H2,1-3H3,(H,21,24)(H2,22,23,26).
What are the key properties of N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide?
N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide has a molecular weight of 391.92 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 15954864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).