chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate

C15H14Cl2N2O2S2 — CID 139842855

IUPACchloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
SMILESCSCc1ccc(C(=NNC(=O)OCCl)c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H14Cl2N2O2S2/c1-22-8-12-6-7-13(23-12)14(18-19-15(20)21-9-16)10-2-4-11(17)5-3-10/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyLQTMXRQQOZUPQI-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.94
Rot. Bonds6

About chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate

chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate (PubChem CID 139842855) has the molecular formula C15H14Cl2N2O2S2 and a molecular weight of 389.33 g/mol. Its IUPAC name is chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate.

Molecular Properties

Compound Namechloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
PubChem CID139842855
Molecular FormulaC15H14Cl2N2O2S2
Molecular Weight389.33 g/mol
Exact Mass387.99
IUPAC Namechloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
SMILESCSCc1ccc(C(=NNC(=O)OCCl)c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H14Cl2N2O2S2/c1-22-8-12-6-7-13(23-12)14(18-19-15(20)21-9-16)10-2-4-11(17)5-3-10/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyLQTMXRQQOZUPQI-UHFFFAOYSA-N
XLogP4.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[(4-chlorophenyl)-[5-(ethylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate
CID 139842844
N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]prop-2-enamide
CID 139842927
ethyl N-[(E)-[(4-chlorophenyl)-[4-(ethylsulfanylmethyl)phenyl]methylidene]amino]carbamate
CID 11810927
1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea
CID 139842839
ethyl N-[[[4-(bromomethyl)phenyl]-(4-chlorophenyl)methylidene]amino]carbamate
CID 139790371
ethyl N-[[1-(4-chlorophenyl)-2-hydroxyethylidene]amino]carbamate
CID 86662431
ethyl N-[1-(5-ethylthiophen-2-yl)ethylideneamino]carbamate
CID 3848888
5-[[(4-chlorobenzoyl)amino]methyl]thiophene-2-carboxylic acid
CID 11392290
benzyl N-[(E)-1-(4-chlorophenyl)ethylideneamino]carbamate
CID 146162370
tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate
CID 57364795
[1-[5-(2-methylpropyl)thiophen-2-yl]ethylideneamino]urea
CID 6611564
tert-butyl N-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamate
CID 7713725

Frequently Asked Questions

What is the IUPAC name of chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate?
The IUPAC name of chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate (CID 139842855) is chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate.
What is the SMILES notation for chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate?
The canonical SMILES for chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate is CSCc1ccc(C(=NNC(=O)OCCl)c2ccc(Cl)cc2)s1.
What is the InChIKey of chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate?
The InChIKey is LQTMXRQQOZUPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2S2/c1-22-8-12-6-7-13(23-12)14(18-19-15(20)21-9-16)10-2-4-11(17)5-3-10/h2-7H,8-9H2,1H3,(H,19,20).
What are the key properties of chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate?
chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate has a molecular weight of 389.33 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl N-[[(4-chlorophenyl)-[5-(methylsulfanylmethyl)thiophen-2-yl]methylidene]amino]carbamate is sourced from PubChem (CID 139842855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).