naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol

C19H18N2S2 — CID 87747033

IUPACnaphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol
SMILESSC(c1cscc1C1=NCCCN1)c1cccc2ccccc12
InChIInChI=1S/C19H18N2S2/c22-18(15-8-3-6-13-5-1-2-7-14(13)15)16-11-23-12-17(16)19-20-9-4-10-21-19/h1-3,5-8,11-12,18,22H,4,9-10H2,(H,20,21)
InChIKeyWCYMNGUGNJQSQE-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.66
Rot. Bonds3

About naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol

naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol (PubChem CID 87747033) has the molecular formula C19H18N2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol.

Molecular Properties

Compound Namenaphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol
PubChem CID87747033
Molecular FormulaC19H18N2S2
Molecular Weight338.50 g/mol
Exact Mass338.09
IUPAC Namenaphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol
SMILESSC(c1cscc1C1=NCCCN1)c1cccc2ccccc12
InChIInChI=1S/C19H18N2S2/c22-18(15-8-3-6-13-5-1-2-7-14(13)15)16-11-23-12-17(16)19-20-9-4-10-21-19/h1-3,5-8,11-12,18,22H,4,9-10H2,(H,20,21)
InChIKeyWCYMNGUGNJQSQE-UHFFFAOYSA-N
XLogP4.66
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
CID 142044184
2-[(S)-methoxy(naphthalen-1-yl)methyl]-1,4,5,6-tetrahydropyrimidine
CID 129389299
2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 69239082
2-[2-[(2,6-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine
CID 82252949
2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744940
2-(4-naphthalen-1-ylphenyl)-4,5-dihydro-1H-imidazole
CID 10221130
2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine
CID 82240364
3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride
CID 3053735
naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol
CID 22744873
2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744756
(5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol
CID 22744812
2-[2-(cyclopentyloxymethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82245681

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol?
The IUPAC name of naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol (CID 87747033) is naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol.
What is the SMILES notation for naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol?
The canonical SMILES for naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol is SC(c1cscc1C1=NCCCN1)c1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol?
The InChIKey is WCYMNGUGNJQSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2S2/c22-18(15-8-3-6-13-5-1-2-7-14(13)15)16-11-23-12-17(16)19-20-9-4-10-21-19/h1-3,5-8,11-12,18,22H,4,9-10H2,(H,20,21).
What are the key properties of naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol?
naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol has a molecular weight of 338.50 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)thiophen-3-yl]methanethiol is sourced from PubChem (CID 87747033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).