5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide

C14H11ClN6OS — CID 935971

IUPAC5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESCn1nnc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)n1
InChIInChI=1S/C14H11ClN6OS/c1-21-19-13(18-20-21)17-14(23)16-12(22)10-6-2-5-9-8(10)4-3-7-11(9)15/h2-7H,1H3,(H2,16,17,19,22,23)
InChIKeyLMBILQUDBWRRPC-UHFFFAOYSA-N
MW346.80 g/mol
LogP2.14
Rot. Bonds2

About 5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide

5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 935971) has the molecular formula C14H11ClN6OS and a molecular weight of 346.80 g/mol. Its IUPAC name is 5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID935971
Molecular FormulaC14H11ClN6OS
Molecular Weight346.80 g/mol
Exact Mass346.04
IUPAC Name5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESCn1nnc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)n1
InChIInChI=1S/C14H11ClN6OS/c1-21-19-13(18-20-21)17-14(23)16-12(22)10-6-2-5-9-8(10)4-3-7-11(9)15/h2-7H,1H3,(H2,16,17,19,22,23)
InChIKeyLMBILQUDBWRRPC-UHFFFAOYSA-N
XLogP2.14
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 52.14
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-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
CID 938551
N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
CID 935004
2,5-dichloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 936202
2,6-dichloro-N-[5-(1-naphthylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 509376
N-(2-methyl-2H-tetrazol-5-yl)naphthalene-1-carboxamide
CID 934073
2-chloro-4-methyl-N-[(2-propyl-2H-tetrazol-5-yl)carbamothioyl]benzamide
CID 900460
2-chloro-N-{5-[(naphthalen-1-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 1291699
N-[(2-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
CID 2111493
N-(2-allyl-2H-tetrazol-5-yl)-5-chloro-1-naphthamide
CID 17177320
5-chloro-N-(1-methyltetrazol-5-yl)naphthalene-1-carboxamide
CID 925608
5-chloro-N-(1-ethyltetrazol-5-yl)naphthalene-1-carboxamide
CID 925609
3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 931371

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide (CID 935971) is 5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide is Cn1nnc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)n1.
What is the InChIKey of 5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is LMBILQUDBWRRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6OS/c1-21-19-13(18-20-21)17-14(23)16-12(22)10-6-2-5-9-8(10)4-3-7-11(9)15/h2-7H,1H3,(H2,16,17,19,22,23).
What are the key properties of 5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 346.80 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 935971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).