1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride

C19H22Cl3N3S — CID 2956827

IUPAC1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride
SMILESCl.S=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N3S.ClH/c20-16-5-4-6-17(18(16)21)23-19(25)22-15-9-7-14(8-10-15)13-24-11-2-1-3-12-24;/h4-10H,1-3,11-13H2,(H2,22,23,25);1H
InChIKeySBDQNHVGFKVXST-UHFFFAOYSA-N
MW430.83 g/mol
LogP6.21
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride

1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride (PubChem CID 2956827) has the molecular formula C19H22Cl3N3S and a molecular weight of 430.83 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride
PubChem CID2956827
Molecular FormulaC19H22Cl3N3S
Molecular Weight430.83 g/mol
Exact Mass429.06
IUPAC Name1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride
SMILESCl.S=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H21Cl2N3S.ClH/c20-16-5-4-6-17(18(16)21)23-19(25)22-15-9-7-14(8-10-15)13-24-11-2-1-3-12-24;/h4-10H,1-3,11-13H2,(H2,22,23,25);1H
InChIKeySBDQNHVGFKVXST-UHFFFAOYSA-N
XLogP6.21
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.83
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]urea
CID 6464249
2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3306868
1-[(4-chlorophenyl)methyl]-N-(2,3-dichlorophenyl)piperidine-3-carboxamide
CID 133159221
N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3316137
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3316135
2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide
CID 925579
1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
CID 53489200
N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
CID 17262191
N-(2,3-dichlorophenyl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45019585
N-(2,3-dichlorophenyl)-2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 22194756
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride (CID 2956827) is 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride is Cl.S=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride?
The InChIKey is SBDQNHVGFKVXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3S.ClH/c20-16-5-4-6-17(18(16)21)23-19(25)22-15-9-7-14(8-10-15)13-24-11-2-1-3-12-24;/h4-10H,1-3,11-13H2,(H2,22,23,25);1H.
What are the key properties of 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride?
1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride has a molecular weight of 430.83 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride is sourced from PubChem (CID 2956827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).