benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C27H35N3O4S — CID 87589848

IUPACbenzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCc1ccc(C(=S)NC2CCC(NC(=O)OCc3ccccc3)CC2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H35N3O4S/c1-18-10-12-20(13-11-18)24(35)29-22-15-14-21(16-23(22)30-26(32)34-27(2,3)4)28-25(31)33-17-19-8-6-5-7-9-19/h5-13,21-23H,14-17H2,1-4H3,(H,28,31)(H,29,35)(H,30,32)
InChIKeyAHGJVGALWDBZHQ-UHFFFAOYSA-N
MW497.66 g/mol
LogP5.00
Rot. Bonds6

About benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 87589848) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
PubChem CID87589848
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Namebenzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCc1ccc(C(=S)NC2CCC(NC(=O)OCc3ccccc3)CC2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H35N3O4S/c1-18-10-12-20(13-11-18)24(35)29-22-15-14-21(16-23(22)30-26(32)34-27(2,3)4)28-25(31)33-17-19-8-6-5-7-9-19/h5-13,21-23H,14-17H2,1-4H3,(H,28,31)(H,29,35)(H,30,32)
InChIKeyAHGJVGALWDBZHQ-UHFFFAOYSA-N
XLogP5.00
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 87589848) is benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is Cc1ccc(C(=S)NC2CCC(NC(=O)OCc3ccccc3)CC2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is AHGJVGALWDBZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-18-10-12-20(13-11-18)24(35)29-22-15-14-21(16-23(22)30-26(32)34-27(2,3)4)28-25(31)33-17-19-8-6-5-7-9-19/h5-13,21-23H,14-17H2,1-4H3,(H,28,31)(H,29,35)(H,30,32).
What are the key properties of benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 497.66 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 87589848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).