N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide

C14H17ClN6OS — CID 9185003

IUPACN-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESCCCCn1nnc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H17ClN6OS/c1-2-3-8-21-19-13(18-20-21)17-14(23)16-12(22)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H2,16,17,19,22,23)
InChIKeyQJKUKMMQGBGDBG-UHFFFAOYSA-N
MW352.85 g/mol
LogP2.18
Rot. Bonds6

About N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide

N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide (PubChem CID 9185003) has the molecular formula C14H17ClN6OS and a molecular weight of 352.85 g/mol. Its IUPAC name is N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
PubChem CID9185003
Molecular FormulaC14H17ClN6OS
Molecular Weight352.85 g/mol
Exact Mass352.09
IUPAC NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESCCCCn1nnc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H17ClN6OS/c1-2-3-8-21-19-13(18-20-21)17-14(23)16-12(22)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H2,16,17,19,22,23)
InChIKeyQJKUKMMQGBGDBG-UHFFFAOYSA-N
XLogP2.18
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-butyltetrazol-5-yl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 4030687
N-[(2-butyltetrazol-5-yl)carbamothioyl]hexanamide
CID 3514841
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4310789
N-(2-butyltetrazol-5-yl)-2-(4-chloro-2-methylphenoxy)acetamide
CID 3502326
(E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17334434
4-chloro-N-(2-propyltetrazol-5-yl)benzamide
CID 893922
5-(4-chlorophenyl)-N-[(2-methyltetrazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 17334481
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide
CID 3422099
2-(4-chlorophenyl)sulfanyl-N-(2-propyltetrazol-5-yl)acetamide
CID 959578
4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
CID 17099345
4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 959838
(2R)-N-(2-butyltetrazol-5-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 7368682

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide (CID 9185003) is N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide is CCCCn1nnc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is QJKUKMMQGBGDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6OS/c1-2-3-8-21-19-13(18-20-21)17-14(23)16-12(22)9-10-4-6-11(15)7-5-10/h4-7H,2-3,8-9H2,1H3,(H2,16,17,19,22,23).
What are the key properties of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide?
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 352.85 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 9185003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).