1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea

C17H19Cl2N3O2S — CID 11567521

IUPAC1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea
SMILESOc1ccc(NC(=S)Nc2ccc(N(CCCl)CCCl)cc2)cc1O
InChIInChI=1S/C17H19Cl2N3O2S/c18-7-9-22(10-8-19)14-4-1-12(2-5-14)20-17(25)21-13-3-6-15(23)16(24)11-13/h1-6,11,23-24H,7-10H2,(H2,20,21,25)
InChIKeySEJVFGWABWYBSK-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.19
Rot. Bonds7

About 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea

1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea (PubChem CID 11567521) has the molecular formula C17H19Cl2N3O2S and a molecular weight of 400.33 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea
PubChem CID11567521
Molecular FormulaC17H19Cl2N3O2S
Molecular Weight400.33 g/mol
Exact Mass399.06
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea
SMILESOc1ccc(NC(=S)Nc2ccc(N(CCCl)CCCl)cc2)cc1O
InChIInChI=1S/C17H19Cl2N3O2S/c18-7-9-22(10-8-19)14-4-1-12(2-5-14)20-17(25)21-13-3-6-15(23)16(24)11-13/h1-6,11,23-24H,7-10H2,(H2,20,21,25)
InChIKeySEJVFGWABWYBSK-UHFFFAOYSA-N
XLogP4.19
TPSA67.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[bis(2-chloroethyl)amino]-N-(4-fluorophenyl)benzamide
CID 46207010
[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]thiourea
CID 6109681
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
1-(3,5-dimethylphenyl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea
CID 23880334
2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide
CID 158072926
2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
CID 670881
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
N'-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)butanediamide
CID 142837694
1-(4-chlorophenyl)-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654754
3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-[2-(dimethylamino)ethyl]benzamide
CID 25018558
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 23821363
1-[4-(diethylamino)phenyl]-3-ethylthiourea;hydrochloride
CID 117067446

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea (CID 11567521) is 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea is Oc1ccc(NC(=S)Nc2ccc(N(CCCl)CCCl)cc2)cc1O.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea?
The InChIKey is SEJVFGWABWYBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2S/c18-7-9-22(10-8-19)14-4-1-12(2-5-14)20-17(25)21-13-3-6-15(23)16(24)11-13/h1-6,11,23-24H,7-10H2,(H2,20,21,25).
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea?
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea has a molecular weight of 400.33 g/mol, XLogP of 4.19, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-chloroethyl)amino]phenyl]-3-(3,4-dihydroxyphenyl)thiourea is sourced from PubChem (CID 11567521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).