1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea

C19H16ClN3OS — CID 135702151

IUPAC1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C19H16ClN3OS/c1-12-16(20)7-4-8-17(12)22-19(25)23-21-11-15-14-6-3-2-5-13(14)9-10-18(15)24/h2-11,24H,1H3,(H2,22,23,25)/b21-11+
InChIKeyWSRAZMOFUDCGQS-SRZZPIQSSA-N
MW369.88 g/mol
LogP4.83
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea

1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (PubChem CID 135702151) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
PubChem CID135702151
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESCc1c(Cl)cccc1NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C19H16ClN3OS/c1-12-16(20)7-4-8-17(12)22-19(25)23-21-11-15-14-6-3-2-5-13(14)9-10-18(15)24/h2-11,24H,1H3,(H2,22,23,25)/b21-11+
InChIKeyWSRAZMOFUDCGQS-SRZZPIQSSA-N
XLogP4.83
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Related Compounds

N-(3-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]oxamide
CID 135607216
N-(3-chloro-2-methylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135758597
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
CID 932713
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 3729983
N-(2-chlorophenyl)-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]oxamide
CID 136815761
1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 4537593
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 135607051
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
3-chloro-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methylbenzamide
CID 137122870

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (CID 135702151) is 1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is Cc1c(Cl)cccc1NC(=S)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The InChIKey is WSRAZMOFUDCGQS-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-12-16(20)7-4-8-17(12)22-19(25)23-21-11-15-14-6-3-2-5-13(14)9-10-18(15)24/h2-11,24H,1H3,(H2,22,23,25)/b21-11+.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea has a molecular weight of 369.88 g/mol, XLogP of 4.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 135702151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).