[5-(carbamothioylamino)naphthalen-1-yl]thiourea

C12H12N4S2 — CID 102223311

IUPAC[5-(carbamothioylamino)naphthalen-1-yl]thiourea
SMILESNC(=S)Nc1cccc2c(NC(N)=S)cccc12
InChIInChI=1S/C12H12N4S2/c13-11(17)15-9-5-1-3-7-8(9)4-2-6-10(7)16-12(14)18/h1-6H,(H3,13,15,17)(H3,14,16,18)
InChIKeyCXFSKSUUGBWDTP-UHFFFAOYSA-N
MW276.39 g/mol
LogP2.15
Rot. Bonds2

About [5-(carbamothioylamino)naphthalen-1-yl]thiourea

[5-(carbamothioylamino)naphthalen-1-yl]thiourea (PubChem CID 102223311) has the molecular formula C12H12N4S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is [5-(carbamothioylamino)naphthalen-1-yl]thiourea.

Molecular Properties

Compound Name[5-(carbamothioylamino)naphthalen-1-yl]thiourea
PubChem CID102223311
Molecular FormulaC12H12N4S2
Molecular Weight276.39 g/mol
Exact Mass276.05
IUPAC Name[5-(carbamothioylamino)naphthalen-1-yl]thiourea
SMILESNC(=S)Nc1cccc2c(NC(N)=S)cccc12
InChIInChI=1S/C12H12N4S2/c13-11(17)15-9-5-1-3-7-8(9)4-2-6-10(7)16-12(14)18/h1-6H,(H3,13,15,17)(H3,14,16,18)
InChIKeyCXFSKSUUGBWDTP-UHFFFAOYSA-N
XLogP2.15
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
quinolin-5-ylthiourea
CID 1471601
(6-hydroxynaphthalen-1-yl)thiourea
CID 28689410
1,2-dihydroacenaphthylen-5-ylthiourea
CID 851719
isoquinolin-5-ylthiourea
CID 1480924
[2-(methylamino)phenyl]thiourea
CID 91755766
(2-ethoxy-3-fluorophenyl)thiourea
CID 169358055
1-carbamothioyl-3-quinolin-5-ylthiourea
CID 24835821
(2-bromo-3-iodophenyl)thiourea
CID 22438170
(3-fluoro-2-iodophenyl)thiourea
CID 130498613
[2-(difluoromethyl)-3-fluorophenyl]thiourea
CID 169359532
2-(carbamothioylamino)-6-fluorobenzamide
CID 169356311

Frequently Asked Questions

What is the IUPAC name of [5-(carbamothioylamino)naphthalen-1-yl]thiourea?
The IUPAC name of [5-(carbamothioylamino)naphthalen-1-yl]thiourea (CID 102223311) is [5-(carbamothioylamino)naphthalen-1-yl]thiourea.
What is the SMILES notation for [5-(carbamothioylamino)naphthalen-1-yl]thiourea?
The canonical SMILES for [5-(carbamothioylamino)naphthalen-1-yl]thiourea is NC(=S)Nc1cccc2c(NC(N)=S)cccc12.
What is the InChIKey of [5-(carbamothioylamino)naphthalen-1-yl]thiourea?
The InChIKey is CXFSKSUUGBWDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S2/c13-11(17)15-9-5-1-3-7-8(9)4-2-6-10(7)16-12(14)18/h1-6H,(H3,13,15,17)(H3,14,16,18).
What are the key properties of [5-(carbamothioylamino)naphthalen-1-yl]thiourea?
[5-(carbamothioylamino)naphthalen-1-yl]thiourea has a molecular weight of 276.39 g/mol, XLogP of 2.15, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(carbamothioylamino)naphthalen-1-yl]thiourea is sourced from PubChem (CID 102223311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).