1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea

C14H27N5S2 — CID 57287660

IUPAC1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea
SMILESCN(C)C(=S)NC(=S)N(CCN1CCCC1)N1CCCC1
InChIInChI=1S/C14H27N5S2/c1-16(2)13(20)15-14(21)19(18-9-5-6-10-18)12-11-17-7-3-4-8-17/h3-12H2,1-2H3,(H,15,20,21)
InChIKeyPVLHQLJNAVIQIH-UHFFFAOYSA-N
MW329.54 g/mol
LogP1.12
Rot. Bonds4

About 1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea

1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea (PubChem CID 57287660) has the molecular formula C14H27N5S2 and a molecular weight of 329.54 g/mol. Its IUPAC name is 1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea
PubChem CID57287660
Molecular FormulaC14H27N5S2
Molecular Weight329.54 g/mol
Exact Mass329.17
IUPAC Name1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea
SMILESCN(C)C(=S)NC(=S)N(CCN1CCCC1)N1CCCC1
InChIInChI=1S/C14H27N5S2/c1-16(2)13(20)15-14(21)19(18-9-5-6-10-18)12-11-17-7-3-4-8-17/h3-12H2,1-2H3,(H,15,20,21)
InChIKeyPVLHQLJNAVIQIH-UHFFFAOYSA-N
XLogP1.12
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.54
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea?
The IUPAC name of 1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea (CID 57287660) is 1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea.
What is the SMILES notation for 1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea?
The canonical SMILES for 1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea is CN(C)C(=S)NC(=S)N(CCN1CCCC1)N1CCCC1.
What is the InChIKey of 1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea?
The InChIKey is PVLHQLJNAVIQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5S2/c1-16(2)13(20)15-14(21)19(18-9-5-6-10-18)12-11-17-7-3-4-8-17/h3-12H2,1-2H3,(H,15,20,21).
What are the key properties of 1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea?
1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea has a molecular weight of 329.54 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[pyrrolidin-1-yl(2-pyrrolidin-1-ylethyl)carbamothioyl]thiourea is sourced from PubChem (CID 57287660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).