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

C20H19N3OS — CID 76510924

IUPAC1-(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 1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea

1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea (PubChem CID 76510924) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea
PubChem CID76510924
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name1-(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

CID 135422380
CID 135422380
CID 57326394
CID 57326394
CID 10318438
CID 10318438
CID 57325853
CID 57325853
CID 57326025
CID 57326025
CID 2755103
CID 2755103
CID 57326027
CID 57326027
CID 51038970
CID 51038970
CID 76510830
CID 76510830
CID 76510926
CID 76510926
CID 5250403
CID 5250403
CID 5250410
CID 5250410

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea (CID 76510924) is 1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea is OCCNC(=S)N=C(Nc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of 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 1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea?
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 1-(2-hydroxyethyl)-3-[(naphthalen-1-ylamino)-phenylmethylidene]thiourea is sourced from PubChem (CID 76510924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).