2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide

C15H20N2S — CID 107929043

IUPAC2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(N(CC2CC2)C2CC2)c(C(N)=S)c1
InChIInChI=1S/C15H20N2S/c1-10-2-7-14(13(8-10)15(16)18)17(12-5-6-12)9-11-3-4-11/h2,7-8,11-12H,3-6,9H2,1H3,(H2,16,18)
InChIKeyDKDAUZBBVIYOOO-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.01
Rot. Bonds5

About 2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide

2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide (PubChem CID 107929043) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
PubChem CID107929043
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide
SMILESCc1ccc(N(CC2CC2)C2CC2)c(C(N)=S)c1
InChIInChI=1S/C15H20N2S/c1-10-2-7-14(13(8-10)15(16)18)17(12-5-6-12)9-11-3-4-11/h2,7-8,11-12H,3-6,9H2,1H3,(H2,16,18)
InChIKeyDKDAUZBBVIYOOO-UHFFFAOYSA-N
XLogP3.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
CID 64521354
5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 107928532
5-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 107928908
4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295925
5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
CID 107928994
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzenecarbothioamide
CID 55056927
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
2-[1-cyclopropylethyl(methyl)amino]-5-methylbenzenecarbothioamide
CID 107928569
5-bromo-2-[cyclopropyl(cyclopropylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892588
ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate
CID 63672880
2-chloro-6-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
CID 64521753
2-(3-cyclopropylpropylamino)-5-methylbenzenecarbothioamide
CID 107929313

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide (CID 107929043) is 2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide is Cc1ccc(N(CC2CC2)C2CC2)c(C(N)=S)c1.
What is the InChIKey of 2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide?
The InChIKey is DKDAUZBBVIYOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-10-2-7-14(13(8-10)15(16)18)17(12-5-6-12)9-11-3-4-11/h2,7-8,11-12H,3-6,9H2,1H3,(H2,16,18).
What are the key properties of 2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide?
2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide has a molecular weight of 260.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(cyclopropylmethyl)amino]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107929043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).