[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea

C12H16Cl2N4S — CID 6109681

IUPAC[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C12H16Cl2N4S/c13-5-7-18(8-6-14)11-3-1-10(2-4-11)9-16-17-12(15)19/h1-4,9H,5-8H2,(H3,15,17,19)/b16-9-
InChIKeyYOLBRZBUSXEONX-SXGWCWSVSA-N
MW319.26 g/mol
LogP2.14
Rot. Bonds7

About [(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea

[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea (PubChem CID 6109681) has the molecular formula C12H16Cl2N4S and a molecular weight of 319.26 g/mol. Its IUPAC name is [(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
PubChem CID6109681
Molecular FormulaC12H16Cl2N4S
Molecular Weight319.26 g/mol
Exact Mass318.05
IUPAC Name[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C12H16Cl2N4S/c13-5-7-18(8-6-14)11-3-1-10(2-4-11)9-16-17-12(15)19/h1-4,9H,5-8H2,(H3,15,17,19)/b16-9-
InChIKeyYOLBRZBUSXEONX-SXGWCWSVSA-N
XLogP2.14
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea?
The IUPAC name of [(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea (CID 6109681) is [(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea is NC(=S)N/N=C\c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of [(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea?
The InChIKey is YOLBRZBUSXEONX-SXGWCWSVSA-N. The full InChI is InChI=1S/C12H16Cl2N4S/c13-5-7-18(8-6-14)11-3-1-10(2-4-11)9-16-17-12(15)19/h1-4,9H,5-8H2,(H3,15,17,19)/b16-9-.
What are the key properties of [(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea?
[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea has a molecular weight of 319.26 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6109681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).