3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene

C18H18N2O3S2 — CID 88814975

IUPAC3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene
SMILESCc1ccc(S(=O)(=O)O)cc1NC(N)=S.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C8H10N2O3S2/c1-2-6-10-8-4-3-7-9(10)5-1;1-5-2-3-6(15(11,12)13)4-7(5)10-8(9)14/h1-8H;2-4H,1H3,(H3,9,10,14)(H,11,12,13)
InChIKeyTXDOWGZCFAQBMM-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.74
Rot. Bonds2

About 3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene

3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene (PubChem CID 88814975) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene.

Molecular Properties

Compound Name3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene
PubChem CID88814975
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene
SMILESCc1ccc(S(=O)(=O)O)cc1NC(N)=S.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C8H10N2O3S2/c1-2-6-10-8-4-3-7-9(10)5-1;1-5-2-3-6(15(11,12)13)4-7(5)10-8(9)14/h1-8H;2-4H,1H3,(H3,9,10,14)(H,11,12,13)
InChIKeyTXDOWGZCFAQBMM-UHFFFAOYSA-N
XLogP3.74
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-5-sulfamoylphenyl)thiourea
CID 169356925
3-(carbamothioylamino)-4-fluorobenzenesulfonic acid
CID 169357033
methanesulfonic acid;naphthalene-2-sulfonic acid
CID 87841078
CID 87246277
CID 87246277
naphthalene-2-sulfonic acid
CID 8420
(2-methyl-5-nitrosophenyl)thiourea
CID 88970729
CID 88530425
CID 88530425
naphthalene-2-sulfonic acid;zinc
CID 87263273
2-(carbamothioylamino)-5-methylbenzenesulfonic acid
CID 169359913
4-methyl-3-propan-2-ylbenzenesulfonic acid
CID 18705549
Dispersing Agent NNO
CID 156594502
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800

Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene?
The IUPAC name of 3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene (CID 88814975) is 3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene.
What is the SMILES notation for 3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene?
The canonical SMILES for 3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene is Cc1ccc(S(=O)(=O)O)cc1NC(N)=S.c1ccc2ccccc2c1.
What is the InChIKey of 3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene?
The InChIKey is TXDOWGZCFAQBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C8H10N2O3S2/c1-2-6-10-8-4-3-7-9(10)5-1;1-5-2-3-6(15(11,12)13)4-7(5)10-8(9)14/h1-8H;2-4H,1H3,(H3,9,10,14)(H,11,12,13).
What are the key properties of 3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene?
3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene has a molecular weight of 374.49 g/mol, XLogP of 3.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylamino)-4-methylbenzenesulfonic acid;naphthalene is sourced from PubChem (CID 88814975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).