benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate

C19H22Cl2N4S — CID 168601273

IUPACbenzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(N(CCCl)CCCl)cc1)SCc1ccccc1
InChIInChI=1S/C19H22Cl2N4S/c20-10-12-25(13-11-21)18-8-6-16(7-9-18)14-23-24-19(22)26-15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H2,22,24)
InChIKeyYALTXRWZYCMNEV-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.55
Rot. Bonds9

About benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168601273) has the molecular formula C19H22Cl2N4S and a molecular weight of 409.39 g/mol. Its IUPAC name is benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate
PubChem CID168601273
Molecular FormulaC19H22Cl2N4S
Molecular Weight409.39 g/mol
Exact Mass408.09
IUPAC Namebenzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(N(CCCl)CCCl)cc1)SCc1ccccc1
InChIInChI=1S/C19H22Cl2N4S/c20-10-12-25(13-11-21)18-8-6-16(7-9-18)14-23-24-19(22)26-15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H2,22,24)
InChIKeyYALTXRWZYCMNEV-UHFFFAOYSA-N
XLogP4.55
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[[4-(dibutylamino)phenyl]methylideneamino]carbamimidothioate
CID 168611325
benzyl N'-[[4-(N-butylanilino)phenyl]methylideneamino]carbamimidothioate
CID 168611322
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate
CID 168612077
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168612676
benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate (CID 168601273) is benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(N(CCCl)CCCl)cc1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is YALTXRWZYCMNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4S/c20-10-12-25(13-11-21)18-8-6-16(7-9-18)14-23-24-19(22)26-15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H2,22,24).
What are the key properties of benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 409.39 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168601273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).