1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea

C20H25ClN4S — CID 92879097

IUPAC1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea
SMILESCCCN(CC)c1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C20H25ClN4S/c1-4-13-25(5-2)17-11-9-16(10-12-17)14-22-24-20(26)23-19-8-6-7-18(21)15(19)3/h6-12,14H,4-5,13H2,1-3H3,(H2,23,24,26)/b22-14+
InChIKeyNMIXECJGOJKIPB-HYARGMPZSA-N
MW388.97 g/mol
LogP5.21
Rot. Bonds7

About 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea

1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea (PubChem CID 92879097) has the molecular formula C20H25ClN4S and a molecular weight of 388.97 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea
PubChem CID92879097
Molecular FormulaC20H25ClN4S
Molecular Weight388.97 g/mol
Exact Mass388.15
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea
SMILESCCCN(CC)c1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C20H25ClN4S/c1-4-13-25(5-2)17-11-9-16(10-12-17)14-22-24-20(26)23-19-8-6-7-18(21)15(19)3/h6-12,14H,4-5,13H2,1-3H3,(H2,23,24,26)/b22-14+
InChIKeyNMIXECJGOJKIPB-HYARGMPZSA-N
XLogP5.21
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.97
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5125504
1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea
CID 6479794
1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 92879088
1-(2-methoxyphenyl)-3-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 46372813
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
N-(3-chloro-2-methylphenyl)-N'-[(4-chlorophenyl)methylideneamino]oxamide
CID 3686898
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 135702151
1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 135745573
1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 2382747
1-(3-chloro-2-methylphenyl)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]urea
CID 135545371
[4-[(Z)-[(3-chloro-2-methylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9316261

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea (CID 92879097) is 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea is CCCN(CC)c1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea?
The InChIKey is NMIXECJGOJKIPB-HYARGMPZSA-N. The full InChI is InChI=1S/C20H25ClN4S/c1-4-13-25(5-2)17-11-9-16(10-12-17)14-22-24-20(26)23-19-8-6-7-18(21)15(19)3/h6-12,14H,4-5,13H2,1-3H3,(H2,23,24,26)/b22-14+.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea has a molecular weight of 388.97 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 92879097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).