1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea

C16H16N4O3S2 — CID 86665448

IUPAC1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea
SMILESCOc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2[nH]ncc12
InChIInChI=1S/C16H16N4O3S2/c1-23-15-7-6-10(25(2,21)22)8-14(15)19-16(24)18-12-4-3-5-13-11(12)9-17-20-13/h3-9H,1-2H3,(H,17,20)(H2,18,19,24)
InChIKeyICPNYFBMHGYXAD-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.78
Rot. Bonds4

About 1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea

1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea (PubChem CID 86665448) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea
PubChem CID86665448
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea
SMILESCOc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2[nH]ncc12
InChIInChI=1S/C16H16N4O3S2/c1-23-15-7-6-10(25(2,21)22)8-14(15)19-16(24)18-12-4-3-5-13-11(12)9-17-20-13/h3-9H,1-2H3,(H,17,20)(H2,18,19,24)
InChIKeyICPNYFBMHGYXAD-UHFFFAOYSA-N
XLogP2.78
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-methylsulfonylphenyl)-3-[1-(2-methylpropyl)indazol-4-yl]thiourea
CID 86665446
(2-methoxy-5-methylsulfonylphenyl)thiourea
CID 87942230
3-bromo-N-(1H-indazol-4-yl)prop-2-ynamide
CID 130664762
N-(1H-indazol-4-yl)propanamide
CID 61035756
3-(1H-indazol-4-yl)-1-[(2-methoxyphenyl)methyl]-1-(3-methoxypropyl)urea
CID 118767643
1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea
CID 86665478
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
N-(1H-indazol-4-yl)pentanamide
CID 110479421
N-(1H-indazol-4-yl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 60579360
(E)-N-(1H-indazol-4-yl)but-2-enamide
CID 110470186
2-amino-N-(1H-indazol-4-yl)-3,3-dimethylbutanamide
CID 76887328
2-(dimethylamino)-N-(1H-indazol-4-yl)acetamide
CID 110479732

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea?
The IUPAC name of 1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea (CID 86665448) is 1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea is COc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea?
The InChIKey is ICPNYFBMHGYXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-23-15-7-6-10(25(2,21)22)8-14(15)19-16(24)18-12-4-3-5-13-11(12)9-17-20-13/h3-9H,1-2H3,(H,17,20)(H2,18,19,24).
What are the key properties of 1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea?
1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea has a molecular weight of 376.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-4-yl)-3-(2-methoxy-5-methylsulfonylphenyl)thiourea is sourced from PubChem (CID 86665448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).