4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide

C14H20N2O2S — CID 54999256

IUPAC4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCO)C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H20N2O2S/c1-10(2)16(8-3-9-17)14(18)12-6-4-11(5-7-12)13(15)19/h4-7,10,17H,3,8-9H2,1-2H3,(H2,15,19)
InChIKeyINZWFLXYFJOFRU-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.55
Rot. Bonds6

About 4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide

4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide (PubChem CID 54999256) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
PubChem CID54999256
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCO)C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H20N2O2S/c1-10(2)16(8-3-9-17)14(18)12-6-4-11(5-7-12)13(15)19/h4-7,10,17H,3,8-9H2,1-2H3,(H2,15,19)
InChIKeyINZWFLXYFJOFRU-UHFFFAOYSA-N
XLogP1.55
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-carbamothioyl-N-propan-2-yl-N-propylbenzamide
CID 43269726
N-(3-hydroxypropyl)-4-iodo-N-propan-2-ylbenzamide
CID 61040122
N-(3-hydroxypropyl)-4-(methoxymethyl)-N-propan-2-ylbenzamide
CID 54916378
4-butoxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61040169
N-(3-hydroxypropyl)-4-(methanesulfonamido)-N-propan-2-ylbenzamide
CID 61038554
N-(3-hydroxypropyl)-N-propan-2-yl-2H-benzotriazole-5-carboxamide
CID 54916380
3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61140432
4-amino-N-pentyl-N-propan-2-ylbenzamide
CID 54905871
4-amino-N-pentyl-N-propan-2-ylbenzamide;hydrochloride
CID 119723192
N-(3-hydroxypropyl)-N-propan-2-yl-1H-indole-6-carboxamide
CID 55229836
3,5-difluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 54917139
4-amino-3,5-difluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 63186164

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The IUPAC name of 4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide (CID 54999256) is 4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide is CC(C)N(CCCO)C(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
The InChIKey is INZWFLXYFJOFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10(2)16(8-3-9-17)14(18)12-6-4-11(5-7-12)13(15)19/h4-7,10,17H,3,8-9H2,1-2H3,(H2,15,19).
What are the key properties of 4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide?
4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide has a molecular weight of 280.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 54999256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).