(3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea

C20H19N3OS — CID 57326025

IUPAC(3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea
SMILESOCCNC(=S)/N=C(\Nc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C20H19N3OS/c24-14-13-21-20(25)23-19(16-8-2-1-3-9-16)22-18-12-6-10-15-7-4-5-11-17(15)18/h1-12,24H,13-14H2,(H2,21,22,23,25)
InChIKeyCDORHJGAGVBJBX-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.57
Rot. Bonds4

About (3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea

(3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea (PubChem CID 57326025) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea.

Molecular Properties

Compound Name(3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea
PubChem CID57326025
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea
SMILESOCCNC(=S)/N=C(\Nc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C20H19N3OS/c24-14-13-21-20(25)23-19(16-8-2-1-3-9-16)22-18-12-6-10-15-7-4-5-11-17(15)18/h1-12,24H,13-14H2,(H2,21,22,23,25)
InChIKeyCDORHJGAGVBJBX-UHFFFAOYSA-N
XLogP3.57
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-imino-1-naphthalen-1-yl-4-phenyl-2H-pyrrol-3-ol
CID 135422380
5-(2-Hydroxyethylimino)-2-(1-naphthyl)-3-phenyl-2,5-dihydro-1,2,4-thiadiazole hydrobromide
CID 57326394
1-(2-(2-(Benzyl(methyl)amino)ethoxy)ethyl)-3-(naphthalen-1-yl)thiourea
CID 10318438
(1Z)-1-[anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea
CID 57325853
4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione
CID 2755103
(1Z)-1-[anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea
CID 57326027
2-[(2-Naphthalen-1-yl-3-phenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol
CID 51038970
1-[Anilino(phenyl)methylidene]-3-(2-hydroxyethyl)thiourea
CID 76510830
1-(2-Hydroxyethyl)-3-(N-1-naphthylbenzimidoyl)thiourea
CID 76510924
1-[Anilino(naphthalen-1-yl)methylidene]-3-(2-hydroxyethyl)thiourea
CID 76510926
1,1-Diethyl-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea
CID 5250403
1,1-Diethyl-3-[naphthalen-2-yl-(naphthalen-1-ylamino)methylidene]thiourea
CID 5250410

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea?
The IUPAC name of (3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea (CID 57326025) is (3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea.
What is the SMILES notation for (3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea?
The canonical SMILES for (3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea is OCCNC(=S)/N=C(\Nc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of (3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea?
The InChIKey is CDORHJGAGVBJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c24-14-13-21-20(25)23-19(16-8-2-1-3-9-16)22-18-12-6-10-15-7-4-5-11-17(15)18/h1-12,24H,13-14H2,(H2,21,22,23,25).
What are the key properties of (3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea?
(3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea has a molecular weight of 349.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea is sourced from PubChem (CID 57326025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).