4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide

C12H16N2O3S2 — CID 104849504

IUPAC4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1NS(=O)(=O)CC1CC1
InChIInChI=1S/C12H16N2O3S2/c1-17-11-6-9(12(13)18)4-5-10(11)14-19(15,16)7-8-2-3-8/h4-6,8,14H,2-3,7H2,1H3,(H2,13,18)
InChIKeyCDWGIJALNADXAB-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.48
Rot. Bonds6

About 4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide

4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide (PubChem CID 104849504) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide
PubChem CID104849504
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Name4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1NS(=O)(=O)CC1CC1
InChIInChI=1S/C12H16N2O3S2/c1-17-11-6-9(12(13)18)4-5-10(11)14-19(15,16)7-8-2-3-8/h4-6,8,14H,2-3,7H2,1H3,(H2,13,18)
InChIKeyCDWGIJALNADXAB-UHFFFAOYSA-N
XLogP1.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylsulfamoylamino)-3-methoxybenzenecarbothioamide
CID 114808530
N-(4-amino-2-methoxyphenyl)-1-cyclohexylmethanesulfonamide
CID 61453809
3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 104849487
N-(5-amino-2-methoxyphenyl)-1-cyclopropylmethanesulfonamide
CID 64987464
4-(dimethylsulfamoylamino)-3-methoxybenzenecarbothioamide
CID 104849481
4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
CID 64987418
3-amino-4-(cyclopropylmethylsulfonylamino)benzoic acid
CID 64987527
2-(cyclopropylmethylsulfonylamino)-6-fluorobenzenecarbothioamide
CID 64988037
5-(cyclopropylmethylsulfonylamino)-2-methoxybenzenesulfonamide
CID 64987778
N-(4-carbamothioyl-2-methoxyphenyl)-2-methylcyclopentane-1-carboxamide
CID 107178813
N-(2-amino-4-methoxyphenyl)-1-cyclohexylmethanesulfonamide
CID 61453682
1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea
CID 104849466

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide?
The IUPAC name of 4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide (CID 104849504) is 4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide?
The canonical SMILES for 4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide is COc1cc(C(N)=S)ccc1NS(=O)(=O)CC1CC1.
What is the InChIKey of 4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide?
The InChIKey is CDWGIJALNADXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-17-11-6-9(12(13)18)4-5-10(11)14-19(15,16)7-8-2-3-8/h4-6,8,14H,2-3,7H2,1H3,(H2,13,18).
What are the key properties of 4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide?
4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide has a molecular weight of 300.41 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 104849504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).