cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea

C21H24N4O2S — CID 142490276

IUPACcyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
SMILESCOc1ccc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1.N#CN
InChIInChI=1S/C20H22N2O2S.CH2N2/c1-24-15-8-10-16(11-9-15)25-22-20(23)21-19-17-6-2-4-13(17)12-14-5-3-7-18(14)19;2-1-3/h8-12H,2-7H2,1H3,(H2,21,22,23);2H2
InChIKeyZSWMNPWOFLBXOA-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.93
Rot. Bonds4

About cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea

cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea (PubChem CID 142490276) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea.

Molecular Properties

Compound Namecyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
PubChem CID142490276
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Namecyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
SMILESCOc1ccc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1.N#CN
InChIInChI=1S/C20H22N2O2S.CH2N2/c1-24-15-8-10-16(11-9-15)25-22-20(23)21-19-17-6-2-4-13(17)12-14-5-3-7-18(14)19;2-1-3/h8-12H,2-7H2,1H3,(H2,21,22,23);2H2
InChIKeyZSWMNPWOFLBXOA-UHFFFAOYSA-N
XLogP3.93
TPSA100.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea with MolForge

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Related Compounds

1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167062764
1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137404363
2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
CID 155744561
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea
CID 146269296
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea
CID 166777586
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146558757
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
1-[N-cyano-S-(6-methoxy-3-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490253
1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146395361
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
CID 146503643
sodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[(3-methoxyphenyl)methylsulfonyl]azanide
CID 155660731
5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 155744634

Frequently Asked Questions

What is the IUPAC name of cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea?
The IUPAC name of cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea (CID 142490276) is cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea.
What is the SMILES notation for cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea?
The canonical SMILES for cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea is COc1ccc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1.N#CN.
What is the InChIKey of cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea?
The InChIKey is ZSWMNPWOFLBXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S.CH2N2/c1-24-15-8-10-16(11-9-15)25-22-20(23)21-19-17-6-2-4-13(17)12-14-5-3-7-18(14)19;2-1-3/h8-12H,2-7H2,1H3,(H2,21,22,23);2H2.
What are the key properties of cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea?
cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea has a molecular weight of 396.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea is sourced from PubChem (CID 142490276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).