1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea

C10H25N5S — CID 123166339

IUPAC1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea
SMILESCCNC(=S)NC(CNC)(CNC)CNC
InChIInChI=1S/C10H25N5S/c1-5-14-9(16)15-10(6-11-2,7-12-3)8-13-4/h11-13H,5-8H2,1-4H3,(H2,14,15,16)
InChIKeySSLPMJSXCBDOKN-UHFFFAOYSA-N
MW247.41 g/mol
LogP-1.13
Rot. Bonds8

About 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea

1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea (PubChem CID 123166339) has the molecular formula C10H25N5S and a molecular weight of 247.41 g/mol. Its IUPAC name is 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea
PubChem CID123166339
Molecular FormulaC10H25N5S
Molecular Weight247.41 g/mol
Exact Mass247.18
IUPAC Name1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea
SMILESCCNC(=S)NC(CNC)(CNC)CNC
InChIInChI=1S/C10H25N5S/c1-5-14-9(16)15-10(6-11-2,7-12-3)8-13-4/h11-13H,5-8H2,1-4H3,(H2,14,15,16)
InChIKeySSLPMJSXCBDOKN-UHFFFAOYSA-N
XLogP-1.13
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Urea, 1,3-bis(3-(dimethylamino)propyl)-2-thio-
CID 3037325
N-tert-Butyl-N'-propan-2-ylthiourea
CID 12750667
ST51032227
CID 4611181
1-Ethyl-3-[3-(ethylcarbamothioylamino)propyl]thiourea
CID 12219437
1-Tert-butyl-3-(2-methylpropyl)thiourea
CID 2824564
1-s-Butyl-3-t-butylthiourea
CID 12906296
1-Tert-butyl-3-propylthiourea
CID 19651902
1-Tert-butyl-3-butylthiourea
CID 19651903
(2-Amino-2-methylpropyl)thiourea
CID 21119144
3,3-Bis(methylamino)propylthiourea
CID 53631888
1-[2-(Carbamothioylamino)ethyl]-3-propylthiourea
CID 53973535
1,3-Bis(3-amino-3-methylbutyl)thiourea
CID 54335220

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea?
The IUPAC name of 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea (CID 123166339) is 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea?
The canonical SMILES for 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea is CCNC(=S)NC(CNC)(CNC)CNC.
What is the InChIKey of 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea?
The InChIKey is SSLPMJSXCBDOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25N5S/c1-5-14-9(16)15-10(6-11-2,7-12-3)8-13-4/h11-13H,5-8H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea?
1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea has a molecular weight of 247.41 g/mol, XLogP of -1.13, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-3-ethylthiourea is sourced from PubChem (CID 123166339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).