(2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate

C19H28ClN3O2S2 — CID 155530334

IUPAC(2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate
SMILESCN1CCC(SC(=S)NCCCCNC(=O)OCc2ccccc2Cl)CC1
InChIInChI=1S/C19H28ClN3O2S2/c1-23-12-8-16(9-13-23)27-19(26)22-11-5-4-10-21-18(24)25-14-15-6-2-3-7-17(15)20/h2-3,6-7,16H,4-5,8-14H2,1H3,(H,21,24)(H,22,26)
InChIKeyCBXNXRROQHXEIR-UHFFFAOYSA-N
MW430.04 g/mol
LogP4.05
Rot. Bonds8

About (2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate

(2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate (PubChem CID 155530334) has the molecular formula C19H28ClN3O2S2 and a molecular weight of 430.04 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate
PubChem CID155530334
Molecular FormulaC19H28ClN3O2S2
Molecular Weight430.04 g/mol
Exact Mass429.13
IUPAC Name(2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate
SMILESCN1CCC(SC(=S)NCCCCNC(=O)OCc2ccccc2Cl)CC1
InChIInChI=1S/C19H28ClN3O2S2/c1-23-12-8-16(9-13-23)27-19(26)22-11-5-4-10-21-18(24)25-14-15-6-2-3-7-17(15)20/h2-3,6-7,16H,4-5,8-14H2,1H3,(H,21,24)(H,22,26)
InChIKeyCBXNXRROQHXEIR-UHFFFAOYSA-N
XLogP4.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.04
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate (CID 155530334) is (2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate is CN1CCC(SC(=S)NCCCCNC(=O)OCc2ccccc2Cl)CC1.
What is the InChIKey of (2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate?
The InChIKey is CBXNXRROQHXEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2S2/c1-23-12-8-16(9-13-23)27-19(26)22-11-5-4-10-21-18(24)25-14-15-6-2-3-7-17(15)20/h2-3,6-7,16H,4-5,8-14H2,1H3,(H,21,24)(H,22,26).
What are the key properties of (2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate?
(2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate has a molecular weight of 430.04 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[4-[(1-methylpiperidin-4-yl)sulfanylcarbothioylamino]butyl]carbamate is sourced from PubChem (CID 155530334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).